相关论文: Elucidating the NuclearQuantum Dynamics of Intramo…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
Precise solutions of the Hartree-Fock equations for the ground state of the hydrogen molecule are obtained for a wide range of internuclear distances R by means of a two-dimensional fully numerical mesh computational method. The spatial…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We study the proton-hydrogen collision in the energy range from 0 to 5 K where the hyperfine structure of the hydrogen atom is important. The proper multichannel treatment of the hyperfine structure is found to be crucial at cold…
The factors underlying the experimentally observed branching ratio (70:30) of the (1,3-cyclohexadiene) CHD$\rightarrow$HT (1,3,5-hexatriene) photochemical ring-opening reaction are investigated. The ring-opening reaction path is optimized…
Transmission of hydrogen detonation wave (DW) in an inert particle curtain is simulated using the Eulerian-Lagrangian approach with gas-particle two-way coupling. A detailed chemical mechanism is used for hydrogen detonative combustion and…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
Acquiring quantitative information on charge transfer (CT) dynamics at the nanoscale remains an important scientific challenge. In particular, CT processes in single molecules at surfaces needs to be investigated to be properly controlled…
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: $T \sim 10^{-8}$ K. A global six-dimensional H$_2$-H$_2$ potential…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space…
Background: Heavy-ion induced two-nucleon transfer reactions are powerful tools to reveal peculiar aspects of the atomic nucleus, such as pairing correlations, single-particle and collective degrees of freedom, and more. Also, these…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…
We study the translational motions of homonuclear diatomic molecules prepared in their ${}^3\Sigma$ electronic states, deeply bound vibrational states, and rotational states of well-defined parity. The trapping potential arises due to the…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
We study the theoretical foundations for the pressure shifts in high-precision atomic beam spectrosopy of hydrogen, with a particular emphasis on transitions involving higher excited P states. In particular, the long-range interaction of an…
Conical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapid timescales and subtle structural changes involved. We…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bonds (H-bonds) increases with decreasing temperature. Thus,…